4-Amino-m-cresol
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Basic information
- CAS
2835-99-6- Standard SMILES
Cc1cc(O)ccc1N- InChIKey
QGNGOGOOPUYKMC-UHFFFAOYSA-N- Molecular formula
- C7H9NO
- Average molar mass
- 123.15 g/mol
- Monoisotopic mass
- 123.06841391
Overview
4-hydroxy-6-methylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.
Names & identifiers
- Preferred name
- 4-Amino-m-cresol
- IUPAC
- 4-amino-3-methylphenol
- English name
- 4-Amino-3-methylphenol
- Molecular formula
- C7H9NO
- Molecular weight
- 123.15
Names & synonyms
4-Amino-3-methylphenol4-Amino-m-cresol2835-99-6Phenol, 4-amino-3-methyl-4-amino-3-cresol3-methyl-p-aminophenol4-Amino-3-methyl phenol4-hydroxy-6-methylaniline4-hydroxy-6'-methylalanineNSC 72170DTXSID20492624-OH-6'-methylalanine
Show more names
2-AMINO-5-HYDROXYTOLUENEp-Hydroxy-o-toluidine3-Methyl-4-aminophenol4-amino-meta-Amino-M-Cresol
EINECS 220-621-2UNII-12R07I1K8CBRN 2078803CCRIS 8320AI3-1631312R07I1K8CCOLOREX 4AMCJAROCOL 4A3MP
Database identifiers
- CAS
2835-99-6- PubChem CID
- 17819
- DTXSID
DTXSID2049262- ChEMBL
CHEMBL3092390- ChEBI
CHEBI:55546- UNII
- 12R07I1K8C
- EC Number
- 220-621-2
- Nikkaji
- J13.765K
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 46.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 94.9
Experimental & physicochemical properties
Cosmetics
Cosmetic ingredients (4-Amino-m-Cresol) -> CIR (Cosmetic Ingredient Review)
Hair dyeing
Physicochemical properties
- Melting point
- 176 · 176-179 °C (lit.)
- Boiling point
- 229.26 °C · 229.26°C (rough estimate)
- Density
- 1.0877 · 1.0877 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- soluble in Methanol
- pka
- 10.34 · 10.34±0.18(Predicted)
- form
- Powder
- color
- Brown
- Water Solubility
- insoluble
- BRN
- 2078803 · 2078803
- Cosmetics Ingredients Functions
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (1 of 130) of reports.
Warning
H302 (99.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 20 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
Hazard information
Regulatory Information
Chemical: Phenol, 4-amino-3-methyl-
Status: Active Update: 03-02-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23006
Phenol, 4-amino-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Phenol, 4-amino-3-methyl-: Human health tier II assessment
Hazard Classes and Categories
Acute Tox. 4 (99.2%)
Acute toxicity - category 4
Toxicology
Toxicity SummarySafe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Safety data
Chemistry & industry
Uses & manufacturing
UsesCIR ingredient: 4-Amino-m-Cresol
Household ProductsInformation on 21 consumer products that contain 4-Amino-m-cresol in the following categories is provided:
Use ClassificationCosmetics -> Hair dyeing
General Manufacturing InformationPhenol, 4-amino-3-methyl-: ACTIVE
Applications
Description4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
Uses4-Amino-3-methylphenol is a useful reagent for the synthesis of piperidine (piperazine)-amide substituted derivatives as multi-target antipsychotics.4-Amino-3-methylphenol was used in synthesis of a new type of tweezer-molecule in which a strongly preferred binding conformation is generated by convergent, intramolecular hydrogen bonding.
General Description4-Amino-3-methylphenol is a metabolite of 3-methyl-4-nitrophenol. It is a major metabolite of carcinogenic o-toluidine and causes DNA damage in the presence of Cu(II).
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 4-hydroxy-6-methylaniline is a substituted aniline in which the aniline ring carries 4-hydroxy and 6-methyl substituents; a urinary metabolite of lidocaine. It has a role as a drug metabolite. It is a member of phenols and a substituted aniline.
Related reactions
96 records
Compound notes
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